N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide

C17H27N3O — CID 63623312

IUPACN-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide
SMILESCc1cc(N)ccc1NC(=O)CCN1CCCC(C)CC1
InChIInChI=1S/C17H27N3O/c1-13-4-3-9-20(10-7-13)11-8-17(21)19-16-6-5-15(18)12-14(16)2/h5-6,12-13H,3-4,7-11,18H2,1-2H3,(H,19,21)
InChIKeyZEOINKZYTVMQLO-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.03
Rot. Bonds4

About N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide

N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide (PubChem CID 63623312) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide
PubChem CID63623312
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide
SMILESCc1cc(N)ccc1NC(=O)CCN1CCCC(C)CC1
InChIInChI=1S/C17H27N3O/c1-13-4-3-9-20(10-7-13)11-8-17(21)19-16-6-5-15(18)12-14(16)2/h5-6,12-13H,3-4,7-11,18H2,1-2H3,(H,19,21)
InChIKeyZEOINKZYTVMQLO-UHFFFAOYSA-N
XLogP3.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-3-(4-methylazepan-1-yl)propanamide
CID 63624788
N-(4-amino-2-methylphenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide
CID 16783001
N-(4-chloro-2-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014572
N-(4-amino-2-methylphenyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 115964918
N-(4-chloro-2-methylphenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 109032944
N-(2,5-dimethylphenyl)-3-(4-methylpiperidin-1-yl)propanamide;oxalic acid
CID 171154390
N-(4-amino-2-methylphenyl)-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114677873
N-(2-aminophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 16778789
2-methyl-1-N-[2-(4-methylpiperidin-1-yl)ethyl]benzene-1,4-diamine
CID 61240847
N-(2-bromo-4-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 109014604
N-(4-amino-2-methylphenyl)-3-(4-methyl-2-oxopyrrolidin-1-yl)propanamide
CID 63103700
N-(2-amino-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 16779432

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide?
The IUPAC name of N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide (CID 63623312) is N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide.
What is the SMILES notation for N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide?
The canonical SMILES for N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide is Cc1cc(N)ccc1NC(=O)CCN1CCCC(C)CC1.
What is the InChIKey of N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide?
The InChIKey is ZEOINKZYTVMQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13-4-3-9-20(10-7-13)11-8-17(21)19-16-6-5-15(18)12-14(16)2/h5-6,12-13H,3-4,7-11,18H2,1-2H3,(H,19,21).
What are the key properties of N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide?
N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide has a molecular weight of 289.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide is sourced from PubChem (CID 63623312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).